global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
FG6      FG6 '{2-[(1-benzofuran-2-ylsulfonyl)carba' non-polymer        45  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FG6
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FG6           OXT    O    OC       -0.500      0.000    0.000    0.000
 FG6           C      C    C         0.000     -0.352    0.123   -1.194
 FG6           O      O    OC       -0.500      0.448    0.584   -2.038
 FG6           CA     C    CH2       0.000     -1.738   -0.290   -1.617
 FG6           HA     H    H         0.000     -1.668   -1.071   -2.377
 FG6           HAA    H    H         0.000     -2.264    0.573   -2.031
 FG6           N      N    NR5       0.000     -2.472   -0.800   -0.456
 FG6           CBB    C    CR56      0.000     -2.587   -2.124   -0.098
 FG6           CAL    C    CR16      0.000     -2.097   -3.303   -0.651
 FG6           HAL    H    H         0.000     -1.491   -3.269   -1.548
 FG6           CAZ    C    CR56      0.000     -3.374   -2.177    1.068
 FG6           CAM    C    CR16      0.000     -3.656   -3.414    1.662
 FG6           HAM    H    H         0.000     -4.258   -3.463    2.560
 FG6           CAV    C    CR6       0.000     -3.162   -4.571    1.095
 FG6           CAI    C    CR16      0.000     -2.383   -4.513   -0.059
 FG6           HAI    H    H         0.000     -1.998   -5.427   -0.494
 FG6           OAR    O    O2        0.000     -3.434   -5.774    1.667
 FG6           CAA    C    CH3       0.000     -2.890   -6.932    1.031
 FG6           HAAC   H    H         0.000     -1.833   -6.860    1.009
 FG6           HAAB   H    H         0.000     -3.173   -7.798    1.571
 FG6           HAAA   H    H         0.000     -3.260   -6.998    0.041
 FG6           CAO    C    CR15      0.000     -3.719   -0.844    1.396
 FG6           HAO    H    H         0.000     -4.316   -0.528    2.242
 FG6           CAX    C    CR5       0.000     -3.166   -0.030    0.457
 FG6           CAU    C    C         0.000     -3.288    1.435    0.421
 FG6           OAC    O    O         0.000     -2.830    2.059   -0.518
 FG6           NAQ    N    NH1       0.000     -3.907    2.085    1.426
 FG6           HNAQ   H    H         0.000     -4.219    1.576    2.240
 FG6           SBD    S    ST        0.000     -4.155    3.719    1.324
 FG6           OAD    O    OS        0.000     -4.850    4.092    2.506
 FG6           OAE    O    OS        0.000     -2.912    4.291    0.941
 FG6           CAW    C    CR5       0.000     -5.266    3.996   -0.014
 FG6           OAS    O    O2        0.000     -4.896    4.206   -1.290
 FG6           CBA    C    CR56      0.000     -5.973    4.386   -2.080
 FG6           CAK    C    CR16      0.000     -6.132    4.635   -3.437
 FG6           HAK    H    H         0.000     -5.263    4.718   -4.077
 FG6           CAH    C    CR16      0.000     -7.396    4.775   -3.969
 FG6           HAH    H    H         0.000     -7.514    4.970   -5.028
 FG6           CAY    C    CR56      0.000     -7.112    4.285   -1.263
 FG6           CAN    C    CR15      0.000     -6.602    4.029    0.090
 FG6           HAN    H    H         0.000     -7.187    3.893    0.991
 FG6           CAJ    C    CR16      0.000     -8.384    4.428   -1.812
 FG6           HAJ    H    H         0.000     -9.262    4.350   -1.182
 FG6           CAG    C    CR16      0.000     -8.519    4.670   -3.162
 FG6           HAG    H    H         0.000     -9.506    4.779   -3.594
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 FG6      OXT    n/a    C      START
 FG6      C      OXT    CA     .
 FG6      O      C      .      .
 FG6      CA     C      N      .
 FG6      HA     CA     .      .
 FG6      HAA    CA     .      .
 FG6      N      CA     CBB    .
 FG6      CBB    N      CAZ    .
 FG6      CAL    CBB    HAL    .
 FG6      HAL    CAL    .      .
 FG6      CAZ    CBB    CAO    .
 FG6      CAM    CAZ    CAV    .
 FG6      HAM    CAM    .      .
 FG6      CAV    CAM    OAR    .
 FG6      CAI    CAV    HAI    .
 FG6      HAI    CAI    .      .
 FG6      OAR    CAV    CAA    .
 FG6      CAA    OAR    HAAA   .
 FG6      HAAC   CAA    .      .
 FG6      HAAB   CAA    .      .
 FG6      HAAA   CAA    .      .
 FG6      CAO    CAZ    CAX    .
 FG6      HAO    CAO    .      .
 FG6      CAX    CAO    CAU    .
 FG6      CAU    CAX    NAQ    .
 FG6      OAC    CAU    .      .
 FG6      NAQ    CAU    SBD    .
 FG6      HNAQ   NAQ    .      .
 FG6      SBD    NAQ    CAW    .
 FG6      OAD    SBD    .      .
 FG6      OAE    SBD    .      .
 FG6      CAW    SBD    OAS    .
 FG6      OAS    CAW    CBA    .
 FG6      CBA    OAS    CAY    .
 FG6      CAK    CBA    CAH    .
 FG6      HAK    CAK    .      .
 FG6      CAH    CAK    HAH    .
 FG6      HAH    CAH    .      .
 FG6      CAY    CBA    CAJ    .
 FG6      CAN    CAY    HAN    .
 FG6      HAN    CAN    .      .
 FG6      CAJ    CAY    CAG    .
 FG6      HAJ    CAJ    .      .
 FG6      CAG    CAJ    HAG    .
 FG6      HAG    CAG    .      END
 FG6      N      CAX    .    ADD
 FG6      CAG    CAH    .    ADD
 FG6      CAI    CAL    .    ADD
 FG6      CAN    CAW    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 FG6      CA     C         single      1.510    0.020
 FG6      C      OXT       deloc       1.250    0.020
 FG6      O      C         deloc       1.250    0.020
 FG6      CBB    N         single      1.337    0.020
 FG6      N      CA        single      1.462    0.020
 FG6      N      CAX       single      1.337    0.020
 FG6      HA     CA        single      1.092    0.020
 FG6      HAA    CA        single      1.092    0.020
 FG6      CAA    OAR       single      1.426    0.020
 FG6      HAAA   CAA       single      1.059    0.020
 FG6      HAAB   CAA       single      1.059    0.020
 FG6      HAAC   CAA       single      1.059    0.020
 FG6      OAC    CAU       double      1.220    0.020
 FG6      OAD    SBD       double      1.436    0.020
 FG6      OAE    SBD       double      1.436    0.020
 FG6      CAG    CAH       double      1.390    0.020
 FG6      CAG    CAJ       single      1.390    0.020
 FG6      HAG    CAG       single      1.083    0.020
 FG6      CAH    CAK       single      1.390    0.020
 FG6      HAH    CAH       single      1.083    0.020
 FG6      CAI    CAV       double      1.390    0.020
 FG6      CAI    CAL       single      1.390    0.020
 FG6      HAI    CAI       single      1.083    0.020
 FG6      CAJ    CAY       double      1.390    0.020
 FG6      HAJ    CAJ       single      1.083    0.020
 FG6      CAK    CBA       double      1.390    0.020
 FG6      HAK    CAK       single      1.083    0.020
 FG6      CAL    CBB       double      1.390    0.020
 FG6      HAL    CAL       single      1.083    0.020
 FG6      CAV    CAM       single      1.390    0.020
 FG6      CAM    CAZ       double      1.390    0.020
 FG6      HAM    CAM       single      1.083    0.020
 FG6      CAN    CAW       double      1.387    0.020
 FG6      CAN    CAY       single      1.440    0.020
 FG6      HAN    CAN       single      1.083    0.020
 FG6      CAO    CAZ       single      1.440    0.020
 FG6      CAX    CAO       double      1.387    0.020
 FG6      HAO    CAO       single      1.083    0.020
 FG6      NAQ    CAU       single      1.330    0.020
 FG6      SBD    NAQ       single      1.600    0.020
 FG6      HNAQ   NAQ       single      1.010    0.020
 FG6      OAR    CAV       single      1.370    0.020
 FG6      OAS    CAW       single      1.370    0.020
 FG6      CBA    OAS       single      1.329    0.020
 FG6      CAU    CAX       single      1.490    0.020
 FG6      CAW    SBD       single      1.645    0.020
 FG6      CAY    CBA       single      1.490    0.020
 FG6      CAZ    CBB       single      1.490    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FG6      OXT    C      O       123.000    3.000
 FG6      OXT    C      CA      118.500    3.000
 FG6      O      C      CA      118.500    3.000
 FG6      C      CA     HA      109.470    3.000
 FG6      C      CA     HAA     109.470    3.000
 FG6      C      CA     N       109.500    3.000
 FG6      HA     CA     HAA     107.900    3.000
 FG6      HA     CA     N       109.500    3.000
 FG6      HAA    CA     N       109.500    3.000
 FG6      CA     N      CBB     126.000    3.000
 FG6      CA     N      CAX     126.000    3.000
 FG6      CBB    N      CAX     108.000    3.000
 FG6      N      CBB    CAL     132.000    3.000
 FG6      N      CBB    CAZ     108.000    3.000
 FG6      CAL    CBB    CAZ     120.000    3.000
 FG6      CBB    CAL    HAL     120.000    3.000
 FG6      CBB    CAL    CAI     120.000    3.000
 FG6      HAL    CAL    CAI     120.000    3.000
 FG6      CBB    CAZ    CAM     120.000    3.000
 FG6      CBB    CAZ    CAO     120.000    3.000
 FG6      CAM    CAZ    CAO     126.000    3.000
 FG6      CAZ    CAM    HAM     120.000    3.000
 FG6      CAZ    CAM    CAV     120.000    3.000
 FG6      HAM    CAM    CAV     120.000    3.000
 FG6      CAM    CAV    CAI     120.000    3.000
 FG6      CAM    CAV    OAR     120.000    3.000
 FG6      CAI    CAV    OAR     120.000    3.000
 FG6      CAV    CAI    HAI     120.000    3.000
 FG6      CAV    CAI    CAL     120.000    3.000
 FG6      HAI    CAI    CAL     120.000    3.000
 FG6      CAV    OAR    CAA     120.000    3.000
 FG6      OAR    CAA    HAAC    109.470    3.000
 FG6      OAR    CAA    HAAB    109.470    3.000
 FG6      OAR    CAA    HAAA    109.470    3.000
 FG6      HAAC   CAA    HAAB    109.470    3.000
 FG6      HAAC   CAA    HAAA    109.470    3.000
 FG6      HAAB   CAA    HAAA    109.470    3.000
 FG6      CAZ    CAO    HAO     108.000    3.000
 FG6      CAZ    CAO    CAX     108.000    3.000
 FG6      HAO    CAO    CAX     126.000    3.000
 FG6      CAO    CAX    CAU     126.000    3.000
 FG6      CAO    CAX    N       108.000    3.000
 FG6      CAU    CAX    N       126.000    3.000
 FG6      CAX    CAU    OAC     120.500    3.000
 FG6      CAX    CAU    NAQ     120.000    3.000
 FG6      OAC    CAU    NAQ     123.000    3.000
 FG6      CAU    NAQ    HNAQ    120.000    3.000
 FG6      CAU    NAQ    SBD     120.000    3.000
 FG6      HNAQ   NAQ    SBD     120.000    3.000
 FG6      NAQ    SBD    OAD     109.500    3.000
 FG6      NAQ    SBD    OAE     109.500    3.000
 FG6      NAQ    SBD    CAW     109.500    3.000
 FG6      OAD    SBD    OAE     109.500    3.000
 FG6      OAD    SBD    CAW     109.500    3.000
 FG6      OAE    SBD    CAW     109.500    3.000
 FG6      SBD    CAW    OAS     108.000    3.000
 FG6      SBD    CAW    CAN     108.000    3.000
 FG6      OAS    CAW    CAN     108.000    3.000
 FG6      CAW    OAS    CBA     120.000    3.000
 FG6      OAS    CBA    CAK     120.000    3.000
 FG6      OAS    CBA    CAY     120.000    3.000
 FG6      CAK    CBA    CAY     120.000    3.000
 FG6      CBA    CAK    HAK     120.000    3.000
 FG6      CBA    CAK    CAH     120.000    3.000
 FG6      HAK    CAK    CAH     120.000    3.000
 FG6      CAK    CAH    HAH     120.000    3.000
 FG6      CAK    CAH    CAG     120.000    3.000
 FG6      HAH    CAH    CAG     120.000    3.000
 FG6      CBA    CAY    CAN     120.000    3.000
 FG6      CBA    CAY    CAJ     120.000    3.000
 FG6      CAN    CAY    CAJ     126.000    3.000
 FG6      CAY    CAN    HAN     108.000    3.000
 FG6      CAY    CAN    CAW     108.000    3.000
 FG6      HAN    CAN    CAW     126.000    3.000
 FG6      CAY    CAJ    HAJ     120.000    3.000
 FG6      CAY    CAJ    CAG     120.000    3.000
 FG6      HAJ    CAJ    CAG     120.000    3.000
 FG6      CAJ    CAG    HAG     120.000    3.000
 FG6      CAJ    CAG    CAH     120.000    3.000
 FG6      HAG    CAG    CAH     120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FG6      var_1    OXT    C      CA     N         -0.040   20.000   3
 FG6      var_2    C      CA     N      CBB      -95.501   20.000   1
 FG6      CONST_1  CA     N      CAX    CAO      180.000    0.000   0
 FG6      CONST_2  CA     N      CBB    CAZ      180.000    0.000   0
 FG6      CONST_3  N      CBB    CAL    CAI      180.000    0.000   0
 FG6      CONST_4  N      CBB    CAZ    CAO        0.000    0.000   0
 FG6      CONST_5  CBB    CAZ    CAM    CAV        0.000    0.000   0
 FG6      CONST_6  CAZ    CAM    CAV    OAR      180.000    0.000   0
 FG6      CONST_7  CAM    CAV    CAI    CAL        0.000    0.000   0
 FG6      CONST_8  CAV    CAI    CAL    CBB        0.000    0.000   0
 FG6      var_3    CAM    CAV    OAR    CAA     -179.891   20.000   1
 FG6      var_4    CAV    OAR    CAA    HAAA     -60.015   20.000   1
 FG6      CONST_9  CBB    CAZ    CAO    CAX        0.000    0.000   0
 FG6      CONST_10 CAZ    CAO    CAX    CAU      180.000    0.000   0
 FG6      var_5    CAO    CAX    CAU    NAQ        5.072   20.000   1
 FG6      CONST_11 CAX    CAU    NAQ    SBD      180.000    0.000   0
 FG6      var_6    CAU    NAQ    SBD    CAW       65.020   20.000   1
 FG6      var_7    NAQ    SBD    CAW    OAS      -90.086   20.000   1
 FG6      CONST_12 SBD    CAW    OAS    CBA      180.000    0.000   0
 FG6      CONST_13 CAW    OAS    CBA    CAY        0.000    0.000   0
 FG6      CONST_14 OAS    CBA    CAK    CAH      180.000    0.000   0
 FG6      CONST_15 CBA    CAK    CAH    CAG        0.000    0.000   0
 FG6      CONST_16 OAS    CBA    CAY    CAJ      180.000    0.000   0
 FG6      CONST_17 CBA    CAY    CAN    CAW        0.000    0.000   0
 FG6      CONST_18 CAY    CAN    CAW    SBD      180.000    0.000   0
 FG6      CONST_19 CBA    CAY    CAJ    CAG        0.000    0.000   0
 FG6      CONST_20 CAY    CAJ    CAG    CAH        0.000    0.000   0
 FG6      CONST_21 CAJ    CAG    CAH    CAK        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FG6      chir_01  SBD    OAD    OAE    NAQ       negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FG6      plan-1    C         0.020
 FG6      plan-1    O         0.020
 FG6      plan-1    CA        0.020
 FG6      plan-1    OXT       0.020
 FG6      plan-2    N         0.020
 FG6      plan-2    CA        0.020
 FG6      plan-2    CAX       0.020
 FG6      plan-2    CBB       0.020
 FG6      plan-2    CAO       0.020
 FG6      plan-2    CAZ       0.020
 FG6      plan-2    HAO       0.020
 FG6      plan-2    CAU       0.020
 FG6      plan-2    CAM       0.020
 FG6      plan-2    CAL       0.020
 FG6      plan-2    CAI       0.020
 FG6      plan-2    CAV       0.020
 FG6      plan-2    HAI       0.020
 FG6      plan-2    HAL       0.020
 FG6      plan-2    HAM       0.020
 FG6      plan-2    OAR       0.020
 FG6      plan-3    CAG       0.020
 FG6      plan-3    CAH       0.020
 FG6      plan-3    CAJ       0.020
 FG6      plan-3    HAG       0.020
 FG6      plan-3    CAK       0.020
 FG6      plan-3    HAH       0.020
 FG6      plan-3    CAY       0.020
 FG6      plan-3    HAJ       0.020
 FG6      plan-3    CBA       0.020
 FG6      plan-3    HAK       0.020
 FG6      plan-3    CAN       0.020
 FG6      plan-3    CAW       0.020
 FG6      plan-3    HAN       0.020
 FG6      plan-3    OAS       0.020
 FG6      plan-3    SBD       0.020
 FG6      plan-4    NAQ       0.020
 FG6      plan-4    CAU       0.020
 FG6      plan-4    SBD       0.020
 FG6      plan-4    HNAQ      0.020
 FG6      plan-5    CAU       0.020
 FG6      plan-5    OAC       0.020
 FG6      plan-5    NAQ       0.020
 FG6      plan-5    CAX       0.020
 FG6      plan-5    HNAQ      0.020
# ------------------------------------------------------
